Module Details

The information contained in this module specification was correct at the time of publication but may be subject to change, either during the session because of unforeseen circumstances, or following review of the module at the end of the session. Queries about the module should be directed to the member of staff with responsibility for the module.
Title Modelling of Functional Materials and Interfaces
Code CHEM454
Coordinator Prof MO Persson
Chemistry
Mats.Persson@liverpool.ac.uk
Year CATS Level Semester CATS Value
Session 2014-15 M Level Second Semester 7.5

Pre-requisites before taking this module (or general academic requirements):

Completion of year 3 of an MChem Chemistry Programme or another such approved programm 

Aims

To provide students with an introduction to modern computational chemistry methods and concepts for functional materials and interfaces. These methods will include primarily density functional theory methods for electronic structure but also an orientation towards wave function methods and classical molecular dynamics methods combined with force fields. 

To understand how computational modelling can be used in research and development of functional materials and interfaces

To be able to assess results from such computational modelling

To prepare students to carry out competitive postgraduate research in Computational and Theoretical Chemistry, Materlals Chemistry, and Functional Interfaces


Learning Outcomes

To describe the role and merits of wave function versus density methods

To describe some basic concepts of density functional theory such as: exchange-correlation functionals including some of their shortcomings and Kohn-Sham states

To gain a basic understanding of the behaviour of electrons in periodic structures: solids and interfaces

To be able to apply tight binding/Huckel to some simple situations

To describe what can be learnt from computation of total energies and forces

To describe origin of interatomic and molecular forces and relate them to electronic structure

To gain an understanding of force fields and their applicability

To describe the basics of classical molecular dynamics and thermostats


Teaching and Learning Strategies

Lectures and selfstudy

Solving and discussing home exercises

This module consists of 14 x 50-minute lectures to be given in the second semester.  These lectures will be used to provide the background material necessary to succeed in this module. The lectures will be supported by four tutorials (MP two and TB ). In the tutorials students will present and discuss the solutions of the home exercises that should be handed in beforehand and will be marked. In these excercises the students will have the opportunity to apply the knowledge they have gained from the lectures to problems of varying difficulty and they will cover the material taught by the staff involved. Successful completion of these problem sets will require the application of both knowledge gained from lectures and from reading around the subject. Students will be expected to spend about 20 h ours on the home excercises and in additional about three hours per week in private study related to this module.


Syllabus

- Some illustrative examples of the applications of density functional theory and classical molecular dynamics methods in modelling of functional materials and interfaces. 

- From wave function methods such as Hartree-Fock, MP2 to density functional theory methods as illustrated specifically for the hydrogen molecule. 

- Key ingredients of DFT such as kinetic, electrostatic and exchange-correlation energies and Kohn-Sham one-electron states. 

- Approximations for exchange-correlation functionals: LDA, GGA, hybrid functionals etc, and the self-interaction error. 

- Electrons in periodic structures: Bloch states, reciprocal space and bands. 

- Localized and plane wave basis sets. Construction and diagonalisation of the corresponding Hamiltonian matrices. Tight binding/Huckel. 

- Some examples of electrons in periodic structures: solids and interfaces. Peirls distortion. 

- Total energy, forces and geometry optimisation. 

- Origin of interatomic and molecular forces: electrostatic, covalent, hydrogen bonding, van der Waals. Force-fields: some examples.

- Classical molecular dynamics. Numerically solving Newton equation of motion. Thermostats.


Recommended Texts

PW Atkins and RS Friedmann, "Molecular Quantum Mechanics", 4th Edition, OUP

F Jensen, "Introduction to Computational Chemistry", 2nd Edition, Wiley, 2006

D. S. Sholl and J. A. Stekel, "Density Functional Theory: A Practical Introduction", Wiley, 2009


Teaching Schedule

  Lectures Seminars Tutorials Lab Practicals Fieldwork Placement Other TOTAL
Study Hours 14

  4
Presentation and discussion of solutions of home exercises
      18
Timetable (if known)     Presentation and discussion of solutions of home exercises
 
       
Private Study 57
TOTAL HOURS 75

Assessment

EXAM Duration Timing
(Semester)
% of
final
mark
Resit/resubmission
opportunity
Penalty for late
submission
Notes
TBC  2 hours  Semester 2  50  Yes  Standard UoL penalty applies  The written exam consists of essay questions on concepts and is assessed anonymously. The course work consists of home problems which will be marked and presented at tutorials 
CONTINUOUS Duration Timing
(Semester)
% of
final
mark
Resit/resubmission
opportunity
Penalty for late
submission
Notes
TBC  four problem sets  Semester 2  50  Yes  Standard UoL penalty applies